CONFLIST PHO        PHOBK PHO01 PHO-1 

NATOM    PHOBK      5
NATOM    PHO01      80
NATOM    PHO-1      80

IATOM    PHOBK  C1  0
IATOM    PHOBK  C2  1
IATOM    PHOBK  C3  2
IATOM    PHOBK  C4  3
IATOM    PHOBK  C5  4
IATOM    PHO01  CHA 0
IATOM    PHO01  CHB 1
IATOM    PHO01  CHC 2
IATOM    PHO01  CHD 3
IATOM    PHO01  HHB 4
IATOM    PHO01  HHC 5
IATOM    PHO01  HHD 6
IATOM    PHO01  N A 7
IATOM    PHO01  C1A 8
IATOM    PHO01  C2A 9
IATOM    PHO01  C3A 10
IATOM    PHO01  C4A 11
IATOM    PHO01  CMA 12
IATOM    PHO01  CAA 13
IATOM    PHO01  CBA 14
IATOM    PHO01  CGA 15
IATOM    PHO01  O1A 16
IATOM    PHO01  O2A 17
IATOM    PHO01 1HMA 18
IATOM    PHO01 2HMA 19
IATOM    PHO01 3HMA 20
IATOM    PHO01  H2A 21
IATOM    PHO01  H3A 22
IATOM    PHO01 1HAA 23
IATOM    PHO01 2HAA 24
IATOM    PHO01 1HBA 25
IATOM    PHO01 2HBA 26
IATOM    PHO01  N B 27
IATOM    PHO01  C1B 28
IATOM    PHO01  C2B 29
IATOM    PHO01  C3B 30
IATOM    PHO01  C4B 31
IATOM    PHO01  CMB 32
IATOM    PHO01  CAB 33
IATOM    PHO01  CBB 34
IATOM    PHO01  OBB 35
IATOM    PHO01  HNB 36
IATOM    PHO01 1HMB 37
IATOM    PHO01 2HMB 38
IATOM    PHO01 3HMB 39
IATOM    PHO01 1HBB 40
IATOM    PHO01 2HBB 41
IATOM    PHO01 3HBB 42
IATOM    PHO01  N C 43
IATOM    PHO01  C1C 44
IATOM    PHO01  C2C 45
IATOM    PHO01  C3C 46
IATOM    PHO01  C4C 47
IATOM    PHO01  CMC 48
IATOM    PHO01  CAC 49
IATOM    PHO01  CBC 50
IATOM    PHO01 1HMC 51
IATOM    PHO01 2HMC 52
IATOM    PHO01 3HMC 53
IATOM    PHO01  HAC 54
IATOM    PHO01  H2C 55
IATOM    PHO01 1HBC 56
IATOM    PHO01 2HBC 57
IATOM    PHO01 3HBC 58
IATOM    PHO01  N D 59
IATOM    PHO01  C1D 60
IATOM    PHO01  C2D 61
IATOM    PHO01  C3D 62
IATOM    PHO01  C4D 63
IATOM    PHO01  CMD 64
IATOM    PHO01  CAD 65
IATOM    PHO01  OBD 66
IATOM    PHO01  CBD 67
IATOM    PHO01  CGD 68
IATOM    PHO01  O1D 69
IATOM    PHO01  O2D 70
IATOM    PHO01  CED 71
IATOM    PHO01  HND 72
IATOM    PHO01 1HMD 73
IATOM    PHO01 2HMD 74
IATOM    PHO01 3HMD 75
IATOM    PHO01  HBD 76
IATOM    PHO01 1HED 77
IATOM    PHO01 2HED 78
IATOM    PHO01 3HED 79
IATOM    PHO-1  CHA 0
IATOM    PHO-1  CHB 1
IATOM    PHO-1  CHC 2
IATOM    PHO-1  CHD 3
IATOM    PHO-1  HHB 4
IATOM    PHO-1  HHC 5
IATOM    PHO-1  HHD 6
IATOM    PHO-1  N A 7
IATOM    PHO-1  C1A 8
IATOM    PHO-1  C2A 9
IATOM    PHO-1  C3A 10
IATOM    PHO-1  C4A 11
IATOM    PHO-1  CMA 12
IATOM    PHO-1  CAA 13
IATOM    PHO-1  CBA 14
IATOM    PHO-1  CGA 15
IATOM    PHO-1  O1A 16
IATOM    PHO-1  O2A 17
IATOM    PHO-1 1HMA 18
IATOM    PHO-1 2HMA 19
IATOM    PHO-1 3HMA 20
IATOM    PHO-1  H2A 21
IATOM    PHO-1  H3A 22
IATOM    PHO-1 1HAA 23
IATOM    PHO-1 2HAA 24
IATOM    PHO-1 1HBA 25
IATOM    PHO-1 2HBA 26
IATOM    PHO-1  N B 27
IATOM    PHO-1  C1B 28
IATOM    PHO-1  C2B 29
IATOM    PHO-1  C3B 30
IATOM    PHO-1  C4B 31
IATOM    PHO-1  CMB 32
IATOM    PHO-1  CAB 33
IATOM    PHO-1  CBB 34
IATOM    PHO-1  OBB 35
IATOM    PHO-1  HNB 36
IATOM    PHO-1 1HMB 37
IATOM    PHO-1 2HMB 38
IATOM    PHO-1 3HMB 39
IATOM    PHO-1 1HBB 40
IATOM    PHO-1 2HBB 41
IATOM    PHO-1 3HBB 42
IATOM    PHO-1  N C 43
IATOM    PHO-1  C1C 44
IATOM    PHO-1  C2C 45
IATOM    PHO-1  C3C 46
IATOM    PHO-1  C4C 47
IATOM    PHO-1  CMC 48
IATOM    PHO-1  CAC 49
IATOM    PHO-1  CBC 50
IATOM    PHO-1 1HMC 51
IATOM    PHO-1 2HMC 52
IATOM    PHO-1 3HMC 53
IATOM    PHO-1  HAC 54
IATOM    PHO-1  H2C 55
IATOM    PHO-1 1HBC 56
IATOM    PHO-1 2HBC 57
IATOM    PHO-1 3HBC 58
IATOM    PHO-1  N D 59
IATOM    PHO-1  C1D 60
IATOM    PHO-1  C2D 61
IATOM    PHO-1  C3D 62
IATOM    PHO-1  C4D 63
IATOM    PHO-1  CMD 64
IATOM    PHO-1  CAD 65
IATOM    PHO-1  OBD 66
IATOM    PHO-1  CBD 67
IATOM    PHO-1  CGD 68
IATOM    PHO-1  O1D 69
IATOM    PHO-1  O2D 70
IATOM    PHO-1  CED 71
IATOM    PHO-1  HND 72
IATOM    PHO-1 1HMD 73
IATOM    PHO-1 2HMD 74
IATOM    PHO-1 3HMD 75
IATOM    PHO-1  HBD 76
IATOM    PHO-1 1HED 77
IATOM    PHO-1 2HED 78
IATOM    PHO-1 3HED 79

ATOMNAME PHOBK    0  C1 
ATOMNAME PHOBK    1  C2 
ATOMNAME PHOBK    2  C3 
ATOMNAME PHOBK    3  C4 
ATOMNAME PHOBK    4  C5 
ATOMNAME PHO01    0  CHA
ATOMNAME PHO01    1  CHB
ATOMNAME PHO01    2  CHC
ATOMNAME PHO01    3  CHD
ATOMNAME PHO01    4  HHB
ATOMNAME PHO01    5  HHC
ATOMNAME PHO01    6  HHD
ATOMNAME PHO01    7  N A
ATOMNAME PHO01    8  C1A
ATOMNAME PHO01    9  C2A
ATOMNAME PHO01   10  C3A
ATOMNAME PHO01   11  C4A
ATOMNAME PHO01   12  CMA
ATOMNAME PHO01   13  CAA
ATOMNAME PHO01   14  CBA
ATOMNAME PHO01   15  CGA
ATOMNAME PHO01   16  O1A
ATOMNAME PHO01   17  O2A
ATOMNAME PHO01   18 1HMA
ATOMNAME PHO01   19 2HMA
ATOMNAME PHO01   20 3HMA
ATOMNAME PHO01   21  H2A
ATOMNAME PHO01   22  H3A
ATOMNAME PHO01   23 1HAA
ATOMNAME PHO01   24 2HAA
ATOMNAME PHO01   25 1HBA
ATOMNAME PHO01   26 2HBA
ATOMNAME PHO01   27  N B
ATOMNAME PHO01   28  C1B
ATOMNAME PHO01   29  C2B
ATOMNAME PHO01   30  C3B
ATOMNAME PHO01   31  C4B
ATOMNAME PHO01   32  CMB
ATOMNAME PHO01   33  CAB
ATOMNAME PHO01   34  CBB
ATOMNAME PHO01   35  OBB
ATOMNAME PHO01   36  HNB
ATOMNAME PHO01   37 1HMB
ATOMNAME PHO01   38 2HMB
ATOMNAME PHO01   39 3HMB
ATOMNAME PHO01   40 1HBB
ATOMNAME PHO01   41 2HBB
ATOMNAME PHO01   42 3HBB
ATOMNAME PHO01   43  N C
ATOMNAME PHO01   44  C1C
ATOMNAME PHO01   45  C2C
ATOMNAME PHO01   46  C3C
ATOMNAME PHO01   47  C4C
ATOMNAME PHO01   48  CMC
ATOMNAME PHO01   49  CAC
ATOMNAME PHO01   50  CBC
ATOMNAME PHO01   51 1HMC
ATOMNAME PHO01   52 2HMC
ATOMNAME PHO01   53 3HMC
ATOMNAME PHO01   54  HAC
ATOMNAME PHO01   55  H2C
ATOMNAME PHO01   56 1HBC
ATOMNAME PHO01   57 2HBC
ATOMNAME PHO01   58 3HBC
ATOMNAME PHO01   59  N D
ATOMNAME PHO01   60  C1D
ATOMNAME PHO01   61  C2D
ATOMNAME PHO01   62  C3D
ATOMNAME PHO01   63  C4D
ATOMNAME PHO01   64  CMD
ATOMNAME PHO01   65  CAD
ATOMNAME PHO01   66  OBD
ATOMNAME PHO01   67  CBD
ATOMNAME PHO01   68  CGD
ATOMNAME PHO01   69  O1D
ATOMNAME PHO01   70  O2D
ATOMNAME PHO01   71  CED
ATOMNAME PHO01   72  HND
ATOMNAME PHO01   73 1HMD
ATOMNAME PHO01   74 2HMD
ATOMNAME PHO01   75 3HMD
ATOMNAME PHO01   76  HBD
ATOMNAME PHO01   77 1HED
ATOMNAME PHO01   78 2HED
ATOMNAME PHO01   79 3HED
ATOMNAME PHO-1    0  CHA
ATOMNAME PHO-1    1  CHB
ATOMNAME PHO-1    2  CHC
ATOMNAME PHO-1    3  CHD
ATOMNAME PHO-1    4  HHB
ATOMNAME PHO-1    5  HHC
ATOMNAME PHO-1    6  HHD
ATOMNAME PHO-1    7  N A
ATOMNAME PHO-1    8  C1A
ATOMNAME PHO-1    9  C2A
ATOMNAME PHO-1   10  C3A
ATOMNAME PHO-1   11  C4A
ATOMNAME PHO-1   12  CMA
ATOMNAME PHO-1   13  CAA
ATOMNAME PHO-1   14  CBA
ATOMNAME PHO-1   15  CGA
ATOMNAME PHO-1   16  O1A
ATOMNAME PHO-1   17  O2A
ATOMNAME PHO-1   18 1HMA
ATOMNAME PHO-1   19 2HMA
ATOMNAME PHO-1   20 3HMA
ATOMNAME PHO-1   21  H2A
ATOMNAME PHO-1   22  H3A
ATOMNAME PHO-1   23 1HAA
ATOMNAME PHO-1   24 2HAA
ATOMNAME PHO-1   25 1HBA
ATOMNAME PHO-1   26 2HBA
ATOMNAME PHO-1   27  N B
ATOMNAME PHO-1   28  C1B
ATOMNAME PHO-1   29  C2B
ATOMNAME PHO-1   30  C3B
ATOMNAME PHO-1   31  C4B
ATOMNAME PHO-1   32  CMB
ATOMNAME PHO-1   33  CAB
ATOMNAME PHO-1   34  CBB
ATOMNAME PHO-1   35  OBB
ATOMNAME PHO-1   36  HNB
ATOMNAME PHO-1   37 1HMB
ATOMNAME PHO-1   38 2HMB
ATOMNAME PHO-1   39 3HMB
ATOMNAME PHO-1   40 1HBB
ATOMNAME PHO-1   41 2HBB
ATOMNAME PHO-1   42 3HBB
ATOMNAME PHO-1   43  N C
ATOMNAME PHO-1   44  C1C
ATOMNAME PHO-1   45  C2C
ATOMNAME PHO-1   46  C3C
ATOMNAME PHO-1   47  C4C
ATOMNAME PHO-1   48  CMC
ATOMNAME PHO-1   49  CAC
ATOMNAME PHO-1   50  CBC
ATOMNAME PHO-1   51 1HMC
ATOMNAME PHO-1   52 2HMC
ATOMNAME PHO-1   53 3HMC
ATOMNAME PHO-1   54  HAC
ATOMNAME PHO-1   55  H2C
ATOMNAME PHO-1   56 1HBC
ATOMNAME PHO-1   57 2HBC
ATOMNAME PHO-1   58 3HBC
ATOMNAME PHO-1   59  N D
ATOMNAME PHO-1   60  C1D
ATOMNAME PHO-1   61  C2D
ATOMNAME PHO-1   62  C3D
ATOMNAME PHO-1   63  C4D
ATOMNAME PHO-1   64  CMD
ATOMNAME PHO-1   65  CAD
ATOMNAME PHO-1   66  OBD
ATOMNAME PHO-1   67  CBD
ATOMNAME PHO-1   68  CGD
ATOMNAME PHO-1   69  O1D
ATOMNAME PHO-1   70  O2D
ATOMNAME PHO-1   71  CED
ATOMNAME PHO-1   72  HND
ATOMNAME PHO-1   73 1HMD
ATOMNAME PHO-1   74 2HMD
ATOMNAME PHO-1   75 3HMD
ATOMNAME PHO-1   76  HBD
ATOMNAME PHO-1   77 1HED
ATOMNAME PHO-1   78 2HED
ATOMNAME PHO-1   79 3HED






#Parameter file for PHO
#zhenyu zhu 12/15/03

#1.Basic Conformer Informatsp3: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   PHO01      0
PROTON   PHO-1      -1
PKA      PHO01      0.0
PKA      PHO-1      40.0
ELECTRON PHO01      0
ELECTRON PHO-1      0
EM       PHO01      0.0
EM       PHO-1      0.0
RXN      PHO01      -4.67
RXN      PHO-1      -21.46

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
CONNECT  PHOBK  C1  sp2       0     O2A 0     C2 
CONNECT  PHOBK  C2  sp2       0     C1  0     C3 
CONNECT  PHOBK  C3  sp3       0     C2  0     C4  0     C5 
CONNECT  PHOBK  C4  s         0     C3 
CONNECT  PHOBK  C5  s         0     C3 

#PHO01----------------------------------------------------------------
CONNECT  PHO01  CHA sp2       0     C4D 0     C1A 0     CBD
CONNECT  PHO01  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  PHO01  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  PHO01  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  PHO01  HHB s         0     CHB
CONNECT  PHO01  HHC s         0     CHC
CONNECT  PHO01  HHD s         0     CHD

#Group N A
CONNECT  PHO01  N A sp2       0     C1A 0     C4A
CONNECT  PHO01  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  PHO01  C2A sp3       0     C1A 0     C3A 0     CAA 0     H2A
CONNECT  PHO01  C3A sp3       0     C2A 0     CMA 0     C4A 0     H3A
CONNECT  PHO01  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  PHO01  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA
CONNECT  PHO01  CAA sp3       0     C2A 0     CBA 0    1HAA 0    2HAA
CONNECT  PHO01  CBA sp3       0     CAA 0     CGA 0    1HBA 0    2HBA
CONNECT  PHO01  CGA sp2       0     CBA 0     O1A 0     O2A
CONNECT  PHO01  O1A s         0     CGA 
CONNECT  PHO01  O2A sp3       0     CGA 0     C1 

CONNECT  PHO01 1HMA s         0     CMA
CONNECT  PHO01 2HMA s         0     CMA
CONNECT  PHO01 3HMA s         0     CMA
CONNECT  PHO01  H2A s         0     C2A
CONNECT  PHO01  H3A s         0     C3A
CONNECT  PHO01 1HAA s         0     CAA
CONNECT  PHO01 2HAA s         0     CAA
CONNECT  PHO01 1HBA s         0     CBA
CONNECT  PHO01 2HBA s         0     CBA

#Group N B
CONNECT  PHO01  N B sp2       0     C1B 0     C4B 0     HNB  
CONNECT  PHO01  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  PHO01  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  PHO01  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  PHO01  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  PHO01  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  PHO01  CAB sp2       0     C3B 0     CBB 0     OBB
CONNECT  PHO01  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  PHO01  OBB s         0     CAB

CONNECT  PHO01  HNB s         0     N B
CONNECT  PHO01 1HMB s         0     CMB
CONNECT  PHO01 2HMB s         0     CMB
CONNECT  PHO01 3HMB s         0     CMB
CONNECT  PHO01 1HBB s         0     CBB
CONNECT  PHO01 2HBB s         0     CBB
CONNECT  PHO01 3HBB s         0     CBB

#Group N C
CONNECT  PHO01  N C sp2       0     C1C 0     C4C
CONNECT  PHO01  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  PHO01  C2C sp3       0     C1C 0     CMC 0     C3C 0     H2C
CONNECT  PHO01  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  PHO01  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  PHO01  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  PHO01  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  PHO01  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC

CONNECT  PHO01 1HMC s         0     CMC
CONNECT  PHO01 2HMC s         0     CMC
CONNECT  PHO01 3HMC s         0     CMC
CONNECT  PHO01  HAC s         0     CAC
CONNECT  PHO01  H2C s         0     C2C
CONNECT  PHO01 1HBC s         0     CBC
CONNECT  PHO01 2HBC s         0     CBC
CONNECT  PHO01 3HBC s         0     CBC


#Group N D
CONNECT  PHO01  N D sp2       0     C1D 0     C4D 0     HND
CONNECT  PHO01  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  PHO01  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  PHO01  C3D sp2       0     C2D 0     C4D 0     CAD
CONNECT  PHO01  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  PHO01  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  PHO01  CAD sp2       0     C3D 0     OBD 0     CBD
CONNECT  PHO01  OBD s         0     CAD 
CONNECT  PHO01  CBD sp3       0     CHA 0     CAD 0     CGD 0     HBD
CONNECT  PHO01  CGD sp2       0     CBD 0     O1D 0     O2D
CONNECT  PHO01  O1D s         0     CGD 
CONNECT  PHO01  O2D sp2       0     CGD 0     CED
CONNECT  PHO01  CED sp3       0     O2D 0    1HED 0    2HED 0    3HED

CONNECT  PHO01  HND s         0     N D
CONNECT  PHO01 1HMD s         0     CMD
CONNECT  PHO01 2HMD s         0     CMD
CONNECT  PHO01 3HMD s         0     CMD
CONNECT  PHO01  HBD s         0     CBD
CONNECT  PHO01 1HED s         0     CED
CONNECT  PHO01 2HED s         0     CED
CONNECT  PHO01 3HED s         0     CED


#PHO-1 ---------------------------------------------------------------
CONNECT  PHO-1  CHA sp2       0     C4D 0     C1A 0     CBD
CONNECT  PHO-1  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  PHO-1  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  PHO-1  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  PHO-1  HHB s         0     CHB
CONNECT  PHO-1  HHC s         0     CHC
CONNECT  PHO-1  HHD s         0     CHD

#Group N A
CONNECT  PHO-1  N A sp2       0     C1A 0     C4A
CONNECT  PHO-1  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  PHO-1  C2A sp3       0     C1A 0     C3A 0     CAA 0     H2A
CONNECT  PHO-1  C3A sp3       0     C2A 0     CMA 0     C4A 0     H3A
CONNECT  PHO-1  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  PHO-1  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA
CONNECT  PHO-1  CAA sp3       0     C2A 0     CBA 0    1HAA 0    2HAA
CONNECT  PHO-1  CBA sp3       0     CAA 0     CGA 0    1HBA 0    2HBA
CONNECT  PHO-1  CGA sp2       0     CBA 0     O1A 0     O2A
CONNECT  PHO-1  O1A s         0     CGA 
CONNECT  PHO-1  O2A sp3       0     CGA 0     C1 

CONNECT  PHO-1 1HMA s         0     CMA
CONNECT  PHO-1 2HMA s         0     CMA
CONNECT  PHO-1 3HMA s         0     CMA
CONNECT  PHO-1  H2A s         0     C2A
CONNECT  PHO-1  H3A s         0     C3A
CONNECT  PHO-1 1HAA s         0     CAA
CONNECT  PHO-1 2HAA s         0     CAA
CONNECT  PHO-1 1HBA s         0     CBA
CONNECT  PHO-1 2HBA s         0     CBA

#Group N B
CONNECT  PHO-1  N B sp2       0     C1B 0     C4B 0     HNB
CONNECT  PHO-1  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  PHO-1  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  PHO-1  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  PHO-1  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  PHO-1  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  PHO-1  CAB sp2       0     C3B 0     CBB 0     OBB
CONNECT  PHO-1  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  PHO-1  OBB s         0     CAB

CONNECT  PHO-1  HNB s         0     N B
CONNECT  PHO-1 1HMB s         0     CMB
CONNECT  PHO-1 2HMB s         0     CMB
CONNECT  PHO-1 3HMB s         0     CMB
CONNECT  PHO-1 1HBB s         0     CBB
CONNECT  PHO-1 2HBB s         0     CBB
CONNECT  PHO-1 3HBB s         0     CBB

#Group N C
CONNECT  PHO-1  N C sp2       0     C1C 0     C4C
CONNECT  PHO-1  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  PHO-1  C2C sp3       0     C1C 0     CMC 0     C3C 0     H2C
CONNECT  PHO-1  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  PHO-1  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  PHO-1  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  PHO-1  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  PHO-1  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC

CONNECT  PHO-1 1HMC s         0     CMC
CONNECT  PHO-1 2HMC s         0     CMC
CONNECT  PHO-1 3HMC s         0     CMC
CONNECT  PHO-1  HAC s         0     CAC
CONNECT  PHO-1  H2C s         0     C2C
CONNECT  PHO-1 1HBC s         0     CBC
CONNECT  PHO-1 2HBC s         0     CBC
CONNECT  PHO-1 3HBC s         0     CBC


#Group N D
CONNECT  PHO-1  N D sp2       0     C1D 0     C4D 0     HND
CONNECT  PHO-1  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  PHO-1  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  PHO-1  C3D sp2       0     C2D 0     C4D 0     CAD
CONNECT  PHO-1  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  PHO-1  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  PHO-1  CAD sp2       0     C3D 0     OBD 0     CBD
CONNECT  PHO-1  OBD s         0     CAD 
CONNECT  PHO-1  CBD sp3       0     CHA 0     CAD 0     CGD 0     HBD
CONNECT  PHO-1  CGD sp2       0     CBD 0     O1D 0     O2D
CONNECT  PHO-1  O1D s         0     CGD 
CONNECT  PHO-1  O2D sp2       0     CGD 0     CED
CONNECT  PHO-1  CED sp3       0     O2D 0    1HED 0    2HED 0    3HED

CONNECT  PHO-1  HND s         0     N D
CONNECT  PHO-1 1HMD s         0     CMD
CONNECT  PHO-1 2HMD s         0     CMD
CONNECT  PHO-1 3HMD s         0     CMD
CONNECT  PHO-1  HBD s         0     CBD
CONNECT  PHO-1 1HED s         0     CED
CONNECT  PHO-1 2HED s         0     CED
CONNECT  PHO-1 3HED s         0     CED


#3.Atom Parameters: Partial Charges and Radii
#23456789A123456789B123456789C
RADIUS   PHO    N A 1.50
RADIUS   PHO    N B 1.50
RADIUS   PHO    N C 1.50
RADIUS   PHO    N D 1.50

RADIUS   PHO    C1  1.80
RADIUS   PHO    C2  1.80
RADIUS   PHO    C3  1.80 
RADIUS   PHO    C4  1.80
RADIUS   PHO    C5  1.80
RADIUS   PHO    CHA 1.80
RADIUS   PHO    CHB 1.80
RADIUS   PHO    CHC 1.80
RADIUS   PHO    CHD 1.80
RADIUS   PHO    C1A 1.80
RADIUS   PHO    C2A 1.80
RADIUS   PHO    C3A 1.80
RADIUS   PHO    C4A 1.80
RADIUS   PHO    CMA 1.80
RADIUS   PHO    CAA 1.80
RADIUS   PHO    CBA 1.80
RADIUS   PHO    CGA 1.80
RADIUS   PHO    C1B 1.80
RADIUS   PHO    C2B 1.80
RADIUS   PHO    C3B 1.80
RADIUS   PHO    C4B 1.80
RADIUS   PHO    CMB 1.80
RADIUS   PHO    CAB 1.80
RADIUS   PHO    CBB 1.80
RADIUS   PHO    C1C 1.80
RADIUS   PHO    C2C 1.80
RADIUS   PHO    C3C 1.80
RADIUS   PHO    C4C 1.80
RADIUS   PHO    CMC 1.80
RADIUS   PHO    CAC 1.80
RADIUS   PHO    CBC 1.80
RADIUS   PHO    C1D 1.80
RADIUS   PHO    C2D 1.80
RADIUS   PHO    C3D 1.80
RADIUS   PHO    C4D 1.80
RADIUS   PHO    CMD 1.80
RADIUS   PHO    CAD 1.80
RADIUS   PHO    CBD 1.80
RADIUS   PHO    CGD 1.80
RADIUS   PHO    CED 1.80

RADIUS   PHO    O1A 1.60
RADIUS   PHO    O2A 1.60
RADIUS   PHO    OBB 1.60
RADIUS   PHO    OBD 1.60
RADIUS   PHO    O1D 1.60
RADIUS   PHO    O2D 1.60

RADIUS   PHO    HNB 1.20
RADIUS   PHO    HND 1.20
RADIUS   PHO    HHB 1.20
RADIUS   PHO    HHC 1.20
RADIUS   PHO    HHD 1.20
RADIUS   PHO   1HMA 1.20
RADIUS   PHO   2HMA 1.20
RADIUS   PHO   3HMA 1.20
RADIUS   PHO    H2A 1.20
RADIUS   PHO    H3A 1.20
RADIUS   PHO   1HAA 1.20
RADIUS   PHO   2HAA 1.20
RADIUS   PHO   1HBA 1.20
RADIUS   PHO   2HBA 1.20
RADIUS   PHO   1HMB 1.20
RADIUS   PHO   2HMB 1.20
RADIUS   PHO   3HMB 1.20
RADIUS   PHO   1HBB 1.20
RADIUS   PHO   2HBB 1.20
RADIUS   PHO   3HBB 1.20
RADIUS   PHO   1HMC 1.20
RADIUS   PHO   2HMC 1.20
RADIUS   PHO   3HMC 1.20
RADIUS   PHO    HAC 1.20
RADIUS   PHO    H2C 1.20
RADIUS   PHO   1HBC 1.20
RADIUS   PHO   2HBC 1.20
RADIUS   PHO   3HBC 1.20
RADIUS   PHO   1HMD 1.20
RADIUS   PHO   2HMD 1.20
RADIUS   PHO   3HMD 1.20
RADIUS   PHO    HBD 1.20
RADIUS   PHO   1HED 1.20
RADIUS   PHO   2HED 1.20
RADIUS   PHO   3HED 1.20

#23456789A123456789B123456789C
#Backbone------------------
CHARGE   PHOBK  C1    0.000
CHARGE   PHOBK  C2    0.000
CHARGE   PHOBK  C3    0.000 
CHARGE   PHOBK  C4    0.000
CHARGE   PHOBK  C5    0.000
#PHO01---------------------
CHARGE   PHO01  CHB   0.019
CHARGE   PHO01  HHB   0.000
CHARGE   PHO01  C1B   0.078
CHARGE   PHO01  C2B  -0.001
CHARGE   PHO01  CMB  -0.291
CHARGE   PHO01 1HMB   0.097
CHARGE   PHO01 2HMB   0.097
CHARGE   PHO01 3HMB   0.097
CHARGE   PHO01  C3B  -0.012
CHARGE   PHO01  CAB   0.220
CHARGE   PHO01  CBB  -0.291
CHARGE   PHO01 1HBB   0.097
CHARGE   PHO01 2HBB   0.097
CHARGE   PHO01 3HBB   0.097
CHARGE   PHO01  OBB  -0.287
CHARGE   PHO01  C4B   0.101
CHARGE   PHO01  N B  -0.194
CHARGE   PHO01  CHC   0.019
CHARGE   PHO01  HHC   0.000
CHARGE   PHO01  C1C   0.052
CHARGE   PHO01  C2C  -0.097
CHARGE   PHO01  H2C   0.097
CHARGE   PHO01  CMC  -0.291
CHARGE   PHO01 1HMC   0.097
CHARGE   PHO01 2HMC   0.097
CHARGE   PHO01 3HMC   0.097
CHARGE   PHO01  C3C   0.000
CHARGE   PHO01  CAC  -0.097
CHARGE   PHO01  HAC   0.097
CHARGE   PHO01  CBC  -0.291
CHARGE   PHO01 1HBC   0.097
CHARGE   PHO01 2HBC   0.097
CHARGE   PHO01 3HBC   0.097
CHARGE   PHO01  C4C   0.097
CHARGE   PHO01  N C  -0.041
CHARGE   PHO01  CHD   0.040
CHARGE   PHO01  HHD   0.000
CHARGE   PHO01  C1D   0.062
CHARGE   PHO01  C2D   0.026
CHARGE   PHO01  CMD  -0.291
CHARGE   PHO01 1HMD   0.097
CHARGE   PHO01 2HMD   0.097
CHARGE   PHO01 3HMD   0.097
CHARGE   PHO01  C3D  -0.027
CHARGE   PHO01  CAD   0.213
CHARGE   PHO01  OBD  -0.264
CHARGE   PHO01  CBD  -0.097
CHARGE   PHO01  HBD   0.097
CHARGE   PHO01  CGD   0.700
CHARGE   PHO01  O1D  -0.350
CHARGE   PHO01  O2D  -0.350
CHARGE   PHO01  CED  -0.291
CHARGE   PHO01 1HED   0.097
CHARGE   PHO01 2HED   0.097
CHARGE   PHO01 3HED   0.097
CHARGE   PHO01  C4D   0.101
CHARGE   PHO01  N D  -0.207
CHARGE   PHO01  CHA  -0.066
CHARGE   PHO01  C1A   0.065
CHARGE   PHO01  C2A  -0.097
CHARGE   PHO01  H2A   0.097
CHARGE   PHO01  CAA  -0.194
CHARGE   PHO01 1HAA   0.097
CHARGE   PHO01 2HAA   0.097
CHARGE   PHO01  CBA  -0.194
CHARGE   PHO01 1HBA   0.097
CHARGE   PHO01 2HBA   0.097
CHARGE   PHO01  CGA   0.700
CHARGE   PHO01  O1A  -0.350
CHARGE   PHO01  O2A  -0.350
CHARGE   PHO01  C3A  -0.097
CHARGE   PHO01  H3A   0.097
CHARGE   PHO01  CMA  -0.291
CHARGE   PHO01 1HMA   0.097
CHARGE   PHO01 2HMA   0.097
CHARGE   PHO01 3HMA   0.097
CHARGE   PHO01  C4A   0.086
CHARGE   PHO01  N A  -0.080
CHARGE   PHO01  HNB   0.000
CHARGE   PHO01  HND   0.000
CHARGE   PHO01  H2C   0.097
CHARGE   PHO01  HBD   0.097
#PHO-1---------------------
CHARGE   PHO-1  CHB  -0.016
CHARGE   PHO-1  HHB   0.000
CHARGE   PHO-1  C1B  -0.008
CHARGE   PHO-1  C2B  -0.041
CHARGE   PHO-1  CMB  -0.291
CHARGE   PHO-1 1HMB   0.097
CHARGE   PHO-1 2HMB   0.097
CHARGE   PHO-1 3HMB   0.097
CHARGE   PHO-1  C3B  -0.044
CHARGE   PHO-1  CAB   0.220
CHARGE   PHO-1  CBB  -0.291
CHARGE   PHO-1 1HBB   0.097
CHARGE   PHO-1 2HBB   0.097
CHARGE   PHO-1 3HBB   0.097
CHARGE   PHO-1  OBB  -0.287
CHARGE   PHO-1  C4B  -0.019
CHARGE   PHO-1  N B  -0.208
CHARGE   PHO-1  CHC   0.017
CHARGE   PHO-1  HHC   0.000
CHARGE   PHO-1  C1C  -0.024
CHARGE   PHO-1  C2C  -0.097
CHARGE   PHO-1  H2C   0.097
CHARGE   PHO-1  CMC  -0.291
CHARGE   PHO-1 1HMC   0.097
CHARGE   PHO-1 2HMC   0.097
CHARGE   PHO-1 3HMC   0.097
CHARGE   PHO-1  C3C   0.000
CHARGE   PHO-1  CAC  -0.097
CHARGE   PHO-1  HAC   0.097
CHARGE   PHO-1  CBC  -0.291
CHARGE   PHO-1 1HBC   0.097
CHARGE   PHO-1 2HBC   0.097
CHARGE   PHO-1 3HBC   0.097
CHARGE   PHO-1  C4C  -0.023
CHARGE   PHO-1  N C  -0.054
CHARGE   PHO-1  CHD   0.010
CHARGE   PHO-1  HHD   0.000
CHARGE   PHO-1  C1D  -0.008
CHARGE   PHO-1  C2D  -0.009
CHARGE   PHO-1  CMD  -0.291
CHARGE   PHO-1 1HMD   0.097
CHARGE   PHO-1 2HMD   0.097
CHARGE   PHO-1 3HMD   0.097
CHARGE   PHO-1  C3D  -0.047
CHARGE   PHO-1  CAD   0.213
CHARGE   PHO-1  OBD  -0.269
CHARGE   PHO-1  CBD  -0.097
CHARGE   PHO-1  HBD   0.097
CHARGE   PHO-1  CGD   0.700
CHARGE   PHO-1  O1D  -0.350
CHARGE   PHO-1  O2D  -0.350
CHARGE   PHO-1  CED  -0.291
CHARGE   PHO-1 1HED   0.097
CHARGE   PHO-1 2HED   0.097
CHARGE   PHO-1 3HED   0.097
CHARGE   PHO-1  C4D   0.007
CHARGE   PHO-1  N D  -0.224
CHARGE   PHO-1  CHA  -0.072
CHARGE   PHO-1  C1A   0.008
CHARGE   PHO-1  C2A  -0.097
CHARGE   PHO-1  H2A   0.097
CHARGE   PHO-1  CAA  -0.194
CHARGE   PHO-1 1HAA   0.097
CHARGE   PHO-1 2HAA   0.097
CHARGE   PHO-1  CBA  -0.194
CHARGE   PHO-1 1HBA   0.097
CHARGE   PHO-1 2HBA   0.097
CHARGE   PHO-1  CGA   0.700
CHARGE   PHO-1  O1A  -0.350
CHARGE   PHO-1  O2A  -0.350
CHARGE   PHO-1  C3A  -0.097
CHARGE   PHO-1  H3A   0.097
CHARGE   PHO-1  CMA  -0.291
CHARGE   PHO-1 1HMA   0.097
CHARGE   PHO-1 2HMA   0.097
CHARGE   PHO-1 3HMA   0.097
CHARGE   PHO-1  C4A  -0.022
CHARGE   PHO-1  N A  -0.100
CHARGE   PHO-1  HNB   0.000
CHARGE   PHO-1  HND   0.000
CHARGE   PHO-1  H2C   0.097
CHARGE   PHO-1  HBD   0.097


#4.Rotomer
#23456789A123456789B123456789CEND
